Molecular Details
DICL_CP_0373410
- 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0373410
PubChem CID
Molecular Formula
C18H22N6OS2 Molecular Weight
402.549 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
OJZKDMNXROTKJK-UHFFFAOYSA-N
InChI
InChI=1S/C18H22N6OS2/c1-4-12-7-9-13(10-8-12)16-21-22-17(27-16)19-15(25)11-26-18-23-20-14(5-2)24(18)6...
IUPAC Name
2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
27 29 0 0 0 0 0 0 0 0999 V2000
-9.6541 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0837 -0.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5970 -0...
Experimental Data
Activity Data
Target Ion Channel
Aquaporin-9
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 65 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
37 °C
Test Method
Calcein Quenching Fluostar Assay
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
DOI
N/A (Not available)
URL
N/A (Not available)
PMID
N/A (Not available)
Patent
US10730865
Computed Properties
Heavy Atom Count
27
Rotatable Bonds
8
logP
3.6721
Complexity
109.1507
TPSA (Ų)
85.59
H-Bond Donors
1
H-Bond Acceptors
8
Ring Count
3